element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 17:40:56 -111.660074 1.5599 BFGS: 1 17:40:56 -111.867332 1.5453 BFGS: 2 17:40:57 -112.262302 1.5071 BFGS: 3 17:40:57 -112.579324 1.4586 BFGS: 4 17:40:57 -112.826841 1.3986 BFGS: 5 17:40:57 -113.017269 1.3293 BFGS: 6 17:40:57 -113.169458 1.2567 BFGS: 7 17:40:57 -113.303149 1.1861 BFGS: 8 17:40:58 -113.431871 1.1201 BFGS: 9 17:40:58 -113.561913 1.0592 BFGS: 10 17:40:58 -113.695124 1.0030 BFGS: 11 17:40:59 -113.831350 0.9506 BFGS: 12 17:40:59 -113.969639 0.9013 BFGS: 13 17:41:00 -114.108741 0.8546 BFGS: 14 17:41:00 -114.247298 0.8575 BFGS: 15 17:41:01 -114.383949 0.8560 BFGS: 16 17:41:01 -114.517406 0.8424 BFGS: 17 17:41:01 -114.646495 0.8190 BFGS: 18 17:41:01 -114.770184 0.7872 BFGS: 19 17:41:02 -114.887590 0.7488 BFGS: 20 17:41:02 -114.997964 0.7048 BFGS: 21 17:41:02 -115.100678 0.6561 BFGS: 22 17:41:02 -115.195196 0.6034 BFGS: 23 17:41:03 -115.281061 0.5473 BFGS: 24 17:41:03 -115.357872 0.4883 BFGS: 25 17:41:03 -115.425225 0.4266 BFGS: 26 17:41:03 -115.482727 0.3624 BFGS: 27 17:41:03 -115.529963 0.2954 BFGS: 28 17:41:04 -115.566510 0.2266 BFGS: 29 17:41:04 -115.592044 0.1926 BFGS: 30 17:41:04 -115.606576 0.2571 BFGS: 31 17:41:04 -115.611591 0.2848 BFGS: 32 17:41:05 -115.616584 0.2886 BFGS: 33 17:41:05 -115.627312 0.2622 BFGS: 34 17:41:05 -115.636378 0.2101 BFGS: 35 17:41:05 -115.644935 0.1467 BFGS: 36 17:41:06 -115.653529 0.1222 BFGS: 37 17:41:06 -115.664071 0.1232 BFGS: 38 17:41:06 -115.675126 0.1297 BFGS: 39 17:41:06 -115.683241 0.1283 BFGS: 40 17:41:06 -115.688034 0.0919 BFGS: 41 17:41:06 -115.691556 0.0654 BFGS: 42 17:41:07 -115.695050 0.0682 BFGS: 43 17:41:07 -115.697568 0.0694 BFGS: 44 17:41:07 -115.699219 0.0659 BFGS: 45 17:41:07 -115.700858 0.0831 BFGS: 46 17:41:07 -115.702835 0.0914 BFGS: 47 17:41:07 -115.704663 0.0815 BFGS: 48 17:41:07 -115.705852 0.0610 BFGS: 49 17:41:08 -115.706620 0.0436 BFGS: 50 17:41:08 -115.707411 0.0370 BFGS: 51 17:41:08 -115.708401 0.0443 BFGS: 52 17:41:08 -115.709504 0.0517 BFGS: 53 17:41:08 -115.710555 0.0718 BFGS: 54 17:41:08 -115.711461 0.0704 BFGS: 55 17:41:08 -115.712205 0.0491 BFGS: 56 17:41:08 -115.712665 0.0233 BFGS: 57 17:41:08 -115.712829 0.0159 BFGS: 58 17:41:08 -115.712875 0.0062 BFGS: 59 17:41:08 -115.712888 0.0025 BFGS: 60 17:41:09 -115.712890 0.0006 BFGS: 61 17:41:09 -115.712891 0.0002 BFGS: 62 17:41:09 -115.712891 0.0000 BFGS: 63 17:41:09 -115.712891 0.0000 BFGS: 64 17:41:09 -115.712891 0.0000 BFGS: 65 17:41:09 -115.712891 0.0000 BFGS: 66 17:41:09 -115.712891 0.0000 BFGS: 67 17:41:09 -115.712891 0.0000 Minimization converged after 67 steps. Maximum force component: 9.573695235881579e-09 eV/Angstrom Maximum stress component: 1.1604802439182187e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.01856150e-01 4.01856150e-01 8.68176918e-33] [5.98143850e-01 5.98143850e-01 0.00000000e+00] [9.81438495e-02 9.01856150e-01 5.00000000e-01] [9.01856150e-01 9.81438495e-02 5.00000000e-01] [4.69924873e-01 1.31034883e-01 1.83652809e-33] [5.30075127e-01 8.68965117e-01 0.00000000e+00] [3.68965117e-01 9.69924873e-01 5.00000000e-01] [6.31034883e-01 3.00751269e-02 5.00000000e-01] [3.00751269e-02 6.31034883e-01 5.00000000e-01] [9.69924873e-01 3.68965117e-01 5.00000000e-01] [1.31034883e-01 4.69924873e-01 0.00000000e+00] [8.68965117e-01 5.30075127e-01 0.00000000e+00] [7.54437745e-01 5.64571197e-02 0.00000000e+00] [2.45562255e-01 9.43542880e-01 0.00000000e+00] [4.43542880e-01 2.54437745e-01 5.00000000e-01] [5.56457120e-01 7.45562255e-01 5.00000000e-01] [7.45562255e-01 5.56457120e-01 5.00000000e-01] [2.54437745e-01 4.43542880e-01 5.00000000e-01] [5.64571197e-02 7.54437745e-01 0.00000000e+00] [9.43542880e-01 2.45562255e-01 1.30226538e-32] [1.87718550e-01 1.87718550e-01 2.51154299e-01] [8.12281450e-01 8.12281450e-01 2.51154299e-01] [3.12281450e-01 6.87718550e-01 7.51154299e-01] [6.87718550e-01 3.12281450e-01 7.51154299e-01] [3.12281450e-01 6.87718550e-01 2.48845701e-01] [6.87718550e-01 3.12281450e-01 2.48845701e-01] [1.87718550e-01 1.87718550e-01 7.48845701e-01] [8.12281450e-01 8.12281450e-01 7.48845701e-01]] cellpar = Cell([[8.609678037257925, -1.1690804810416317e-36, 1.1658959082074801e-31], [-8.347503949818975e-36, 8.609678037257932, -4.921074141111718e-17], [1.1076233398512922e-33, -2.4921541321394556e-17, 4.61419119014824]]) forces = [[-6.00942964e-10 -6.00942964e-10 3.43483794e-27] [ 6.00942964e-10 6.00942964e-10 -3.43483794e-27] [ 6.00942964e-10 -6.00942964e-10 3.43483794e-27] [-6.00942964e-10 6.00942964e-10 -3.43483794e-27] [ 1.46206297e-10 -1.78573545e-10 1.02068120e-27] [-1.46206297e-10 1.78573545e-10 -1.02070964e-27] [ 1.78573545e-10 1.46206297e-10 -8.35735078e-28] [-1.78573545e-10 -1.46206297e-10 8.35678204e-28] [-1.46206297e-10 -1.78573545e-10 1.02072564e-27] [ 1.46206297e-10 1.78573545e-10 -1.02070964e-27] [-1.78573545e-10 1.46206297e-10 -8.35678204e-28] [ 1.78573545e-10 -1.46206297e-10 8.35735078e-28] [ 1.29995298e-10 2.04566438e-09 -1.16925569e-26] [-1.29995298e-10 -2.04566438e-09 1.16925000e-26] [-2.04566438e-09 1.29995298e-10 -7.42963357e-28] [ 2.04566438e-09 -1.29995298e-10 7.42920702e-28] [-1.29995298e-10 2.04566438e-09 -1.16925000e-26] [ 1.29995298e-10 -2.04566438e-09 1.16925285e-26] [ 2.04566438e-09 1.29995298e-10 -7.43077106e-28] [-2.04566438e-09 -1.29995298e-10 7.42963357e-28] [ 6.36418841e-10 6.36418841e-10 9.57369524e-09] [-6.36418841e-10 -6.36418841e-10 9.57369524e-09] [-6.36418841e-10 6.36418841e-10 9.57369524e-09] [ 6.36418841e-10 -6.36418841e-10 9.57369524e-09] [-6.36418841e-10 6.36418841e-10 -9.57369524e-09] [ 6.36418841e-10 -6.36418841e-10 -9.57369524e-09] [ 6.36418841e-10 6.36418841e-10 -9.57369524e-09] [-6.36418841e-10 -6.36418841e-10 -9.57369524e-09]] stress = [-1.16048024e-11 -1.16048024e-11 -6.51769786e-14 2.39575072e-27 1.55134349e-34 1.96987672e-50] energy per atom = -4.132603232603359 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0